Gaussian 09 GINC-KIMIK2027 CBGUSER 000243544 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11767.inp" -scrdir="/scratch/" chk=000243544.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 14 14 15 9 11 13 25 13 6 7 9 16 8 11 17 10 13 18 12 19 20 14 12 21 15 22 15 23 24 1.2088 1.2075 1.374 0.9963 1.208 1.5403 1.5443 1.5286 1.1289 1.5397 1.5284 1.1248 1.5046 1.5179 1.1352 1.497 1.1123 1.1115 1.4966 1.3348 1.0927 1.4986 1.0913 1.3329 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 13 6 6 6 12 12 19 1 1 5 7 7 12 2 2 6 8 8 10 3 3 4 9 9 15 11 11 14 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 7 9 16 9 16 16 8 11 17 11 17 17 10 13 18 13 18 18 12 19 20 19 20 20 5 14 14 12 21 21 6 15 15 10 22 22 4 7 7 15 23 23 14 24 24 112.649 111.6655 111.6196 107.7325 110.9169 108.4003 106.2518 112.1928 111.3672 107.6842 108.627 108.49 108.3693 114.5029 109.7119 108.1797 108.9401 107.3742 107.9163 111.7496 110.7439 109.3264 108.7579 110.2509 105.8456 122.9561 121.4735 115.5162 123.7661 113.9491 122.2841 122.2052 121.4621 116.32 123.3625 115.0892 121.5438 120.0152 110.1508 129.8232 122.4725 114.5825 122.9431 122.2375 114.7664 122.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 25 25 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 7 7 16 16 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 5 5 13 13 18 18 5 5 10 10 18 18 6 6 19 19 20 20 1 1 5 5 7 7 21 21 2 2 6 6 9 9 23 23 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 4 7 8 11 17 8 11 17 8 11 17 10 13 18 10 13 18 10 13 18 1 14 1 14 1 14 12 19 20 12 19 20 12 19 20 2 15 2 15 2 15 12 21 12 21 12 21 3 4 3 4 3 4 10 22 10 22 10 22 15 23 15 23 8 22 8 22 14 24 14 24 11 24 11 24 1.2528 -179.8253 -54.5494 -176.5566 64.7629 70.247 -51.7602 -170.4407 -173.4714 64.5214 -54.1591 33.4787 -89.3555 153.1539 -91.7084 145.4574 27.9668 152.0032 29.1689 -88.3216 -141.619 41.026 -16.406 166.2389 101.2009 -76.1541 47.3227 -74.0979 169.6553 170.8785 49.4579 -66.7889 -71.5162 167.0632 50.8163 -143.1118 38.1671 92.8397 -85.8814 -24.8423 156.4366 -6.3913 173.2877 116.859 -63.4619 -126.5156 53.1634 -171.8723 6.9122 62.0614 -119.1542 -54.2174 124.5671 -20.2429 160.5252 102.3193 -76.9126 -142.0444 38.7237 167.2406 -12.2638 -15.3615 165.1341 -0.4841 178.6997 179.8629 -0.9533 168.7308 -10.831 -12.5379 167.9003 0.3457 179.8713 179.8086 -0.6658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5724 LenP2D= 20101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.09D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00324 0.00533 0.00659 0.01016 0.01338 0.01405 0.01630 0.01837 0.02006 0.02100 0.02813 0.03223 0.03292 0.03606 0.04141 0.04336 0.04467 0.04883 0.04914 0.05372 0.05507 0.05754 0.06621 0.07024 0.08044 0.09384 0.11923 0.13793 0.15102 0.15944 0.16003 0.16082 0.16347 0.16810 0.18231 0.20675 0.21626 0.22514 0.24460 0.24788 0.25127 0.25529 0.26476 0.27717 0.28069 0.28469 0.29003 0.30152 0.30705 0.31003 0.31262 0.31401 0.31841 0.32099 0.32374 0.32448 0.33897 0.34319 0.34479 0.34501 0.34670 0.48738 0.50007 0.55752 0.55915 0.78657 1.00706 1.02157 RFO step: Lambda=-3.11637539D-08. 1 2 0.00106255 0.00000074 0.00000058 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.39233 2.39178 2.64106 1.88125 2.36475 2.94243 2.91752 2.89800 2.10233 2.94891 2.88926 2.08830 2.88323 2.88895 2.10230 2.86182 2.09884 2.09031 2.81500 2.56205 2.06974 2.82022 2.07507 2.58767 2.07296 2.07337 1.91004 1.97097 1.95459 1.85637 1.95773 1.87635 1.83789 1.94779 1.95773 1.89305 1.89485 1.88540 1.88260 1.98541 1.93431 1.87688 1.93194 1.87165 1.85711 1.95090 1.93059 1.89515 1.90987 1.92470 1.84997 2.14987 2.10387 2.02753 2.15265 2.02213 2.10832 2.13495 2.10487 2.04125 2.16358 2.03894 2.08061 2.13017 1.94295 2.20999 2.13182 2.02331 2.12805 2.13256 2.02423 2.12625 0.00566 3.13470 -0.96460 -3.09533 1.11035 1.26564 -0.86510 -2.94259 -3.01858 1.13387 -0.94363 0.61924 -1.57087 2.68914 -1.60935 2.48372 0.46054 2.66146 0.47135 -1.55183 -2.52453 0.68338 -0.28726 2.92066 1.74837 -1.32690 0.78957 -1.34334 2.91669 2.95612 0.82321 -1.19995 -1.28992 2.86035 0.83719 -2.60177 0.60922 1.52080 -1.55140 -0.51814 2.69285 -0.12687 3.00141 2.06450 -1.09041 -2.19976 0.92852 -3.13146 -0.00312 0.93191 -2.22294 -1.09606 2.03228 -0.31301 2.84071 1.83173 -1.29774 -2.42303 0.73068 2.98424 -0.16142 -0.22180 2.91572 -0.02836 3.10084 3.12719 -0.02680 3.06534 -0.09411 -0.14438 2.97935 -0.06512 3.09537 3.08078 -0.04191 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 0.00000 0.00009 -0.00013 -0.00003 0.00003 -0.00007 -0.00006 0.00002 -0.00005 -0.00011 0.00005 0.00002 -0.00003 -0.00001 -0.00009 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00019 0.00005 -0.00006 0.00006 -0.00003 -0.00002 -0.00001 -0.00013 -0.00019 0.00006 0.00031 -0.00005 0.00001 0.00007 -0.00003 -0.00007 0.00010 0.00003 -0.00012 -0.00019 -0.00005 0.00011 0.00014 -0.00008 0.00010 -0.00010 0.00004 0.00006 0.00001 0.00007 -0.00008 0.00007 -0.00003 -0.00002 -0.00004 0.00010 -0.00006 -0.00007 0.00004 0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00008 -0.00006 -0.00002 -0.00027 -0.00011 -0.00028 -0.00021 -0.00016 -0.00033 -0.00026 -0.00016 -0.00033 -0.00026 -0.00071 -0.00087 -0.00067 -0.00065 -0.00081 -0.00061 -0.00061 -0.00077 -0.00058 -0.00008 -0.00003 -0.00008 -0.00003 -0.00012 -0.00007 0.00080 0.00080 0.00065 0.00068 0.00068 0.00053 0.00083 0.00083 0.00068 0.00098 0.00067 0.00106 0.00075 0.00095 0.00064 0.00084 0.00078 0.00093 0.00087 0.00086 0.00080 -0.00039 -0.00066 -0.00054 -0.00081 -0.00056 -0.00083 -0.00079 -0.00086 -0.00089 -0.00096 -0.00074 -0.00082 0.00019 0.00021 0.00013 0.00015 -0.00007 0.00001 0.00000 0.00007 -0.00096 -0.00075 -0.00065 -0.00044 0.00020 -0.00002 0.00018 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00015 0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00007 -0.00003 0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00012 0.00001 -0.00004 -0.00006 0.00003 -0.00003 0.00009 -0.00005 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00006 0.00011 -0.00012 0.00000 -0.00007 0.00000 -0.00004 -0.00003 0.00002 -0.00003 0.00009 -0.00002 -0.00003 -0.00004 0.00008 0.00003 -0.00010 0.00007 -0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00009 0.00010 0.00007 0.00010 0.00012 0.00009 0.00012 0.00017 0.00014 0.00017 -0.00053 -0.00067 -0.00066 -0.00052 -0.00065 -0.00064 -0.00062 -0.00076 -0.00075 0.00006 -0.00008 0.00007 -0.00007 0.00010 -0.00004 0.00039 0.00047 0.00050 0.00039 0.00047 0.00050 0.00041 0.00048 0.00051 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00055 0.00065 0.00074 0.00084 0.00070 0.00080 -0.00044 -0.00052 -0.00061 -0.00068 -0.00053 -0.00060 -0.00042 -0.00064 -0.00050 -0.00072 -0.00048 -0.00070 -0.00008 -0.00018 0.00006 -0.00004 -0.00007 0.00016 -0.00017 0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00005 -0.00008 0.00007 0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00016 0.00003 0.00001 0.00004 -0.00008 -0.00008 0.00002 -0.00008 -0.00012 0.00011 -0.00001 -0.00002 0.00000 -0.00015 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00007 0.00006 -0.00009 0.00000 0.00000 -0.00004 0.00008 -0.00018 -0.00020 0.00007 0.00036 -0.00003 -0.00001 0.00013 0.00008 -0.00019 0.00010 -0.00004 -0.00012 -0.00023 -0.00008 0.00013 0.00011 0.00001 0.00008 -0.00014 0.00000 0.00014 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00007 0.00007 0.00001 -0.00012 0.00007 0.00005 -0.00008 0.00008 0.00000 0.00000 0.00005 -0.00004 -0.00003 -0.00036 -0.00001 -0.00021 -0.00012 -0.00004 -0.00023 -0.00014 0.00001 -0.00018 -0.00010 -0.00124 -0.00154 -0.00133 -0.00116 -0.00146 -0.00126 -0.00123 -0.00153 -0.00133 -0.00002 -0.00011 -0.00001 -0.00010 -0.00002 -0.00011 0.00119 0.00127 0.00114 0.00108 0.00115 0.00103 0.00124 0.00132 0.00119 0.00099 0.00065 0.00110 0.00075 0.00095 0.00061 0.00138 0.00142 0.00167 0.00171 0.00156 0.00160 -0.00084 -0.00118 -0.00115 -0.00149 -0.00109 -0.00144 -0.00121 -0.00150 -0.00139 -0.00168 -0.00122 -0.00151 0.00011 0.00003 0.00019 0.00011 -0.00013 0.00016 -0.00018 0.00012 -0.00097 -0.00073 -0.00063 -0.00039 0.00015 -0.00010 0.00024 -0.00002 2.39236 2.39176 2.64107 1.88125 2.36471 2.94259 2.91755 2.89801 2.10237 2.94883 2.88918 2.08832 2.88315 2.88883 2.10241 2.86182 2.09882 2.09031 2.81485 2.56204 2.06974 2.82018 2.07506 2.58766 2.07294 2.07336 1.90997 1.97103 1.95450 1.85637 1.95772 1.87630 1.83797 1.94761 1.95754 1.89311 1.89521 1.88536 1.88259 1.98554 1.93438 1.87669 1.93204 1.87161 1.85699 1.95067 1.93051 1.89528 1.90998 1.92471 1.85005 2.14974 2.10386 2.02767 2.15269 2.02211 2.10831 2.13498 2.10485 2.04127 2.16351 2.03900 2.08062 2.13005 1.94302 2.21004 2.13174 2.02339 2.12805 2.13256 2.02428 2.12621 0.00562 3.13434 -0.96460 -3.09554 1.11024 1.26561 -0.86533 -2.94274 -3.01856 1.13369 -0.94372 0.61801 -1.57240 2.68781 -1.61051 2.48226 0.45929 2.66023 0.46982 -1.55315 -2.52456 0.68327 -0.28727 2.92056 1.74835 -1.32701 0.79077 -1.34207 2.91783 2.95720 0.82436 -1.19892 -1.28868 2.86167 0.83838 -2.60078 0.60987 1.52190 -1.55064 -0.51719 2.69346 -0.12548 3.00283 2.06617 -1.08870 -2.19819 0.93013 -3.13230 -0.00431 0.93076 -2.22444 -1.09715 2.03084 -0.31421 2.83921 1.83034 -1.29942 -2.42426 0.72917 2.98435 -0.16139 -0.22161 2.91583 -0.02849 3.10101 3.12701 -0.02668 3.06437 -0.09485 -0.14501 2.97896 -0.06497 3.09527 3.08103 -0.04192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.005988 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.099463e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 14 14 15 9 11 13 25 13 6 7 9 16 8 11 17 10 13 18 12 19 20 14 12 21 15 22 15 23 24 1.266 1.2657 1.3976 0.9955 1.2514 1.5571 1.5439 1.5336 1.1125 1.5605 1.5289 1.1051 1.5257 1.5288 1.1125 1.5144 1.1107 1.1061 1.4896 1.3558 1.0953 1.4924 1.0981 1.3693 1.097 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 13 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 13 6 6 6 12 12 19 1 1 5 7 7 12 2 2 6 8 8 10 3 3 4 9 9 15 11 11 14 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 7 9 16 9 16 16 8 11 17 11 17 17 10 13 18 13 18 18 12 19 20 19 20 20 5 14 14 12 21 21 6 15 15 10 22 22 4 7 7 15 23 23 14 24 24 109.4373 112.928 111.9899 106.3622 112.1694 107.5069 105.3031 111.6003 112.1699 108.4636 108.5669 108.0253 107.865 113.7556 110.8276 107.5372 110.6921 107.2376 106.4047 111.7784 110.6147 108.5841 109.4276 110.2772 105.9957 123.1787 120.5427 116.1687 123.3379 115.8596 120.7981 122.3239 120.6003 116.955 123.9639 116.8226 119.21 122.0499 111.3227 126.623 122.1441 115.9271 121.9283 122.1866 115.98 121.8253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 25 25 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 7 7 16 16 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 5 5 13 13 18 18 5 5 10 10 18 18 6 6 19 19 20 20 1 1 5 5 7 7 21 21 2 2 6 6 9 9 23 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 4 7 8 11 17 8 11 17 8 11 17 10 13 18 10 13 18 10 13 18 1 14 1 14 1 14 12 19 20 12 19 20 12 19 20 2 15 2 15 2 15 12 21 12 21 12 21 3 4 3 4 3 4 10 22 10 22 10 22 15 23 15 23 8 22 8 22 14 24 14 24 11 24 11 0.3243 179.6051 -55.2672 -177.3495 63.6186 72.5159 -49.5664 -168.5982 -172.9517 64.966 -54.0658 35.4801 -90.004 154.0763 -92.209 142.3069 26.3872 152.4906 27.0065 -88.9132 -144.6452 39.155 -16.4587 167.3416 100.1741 -76.0257 45.2393 -76.9675 167.114 169.3734 47.1666 -68.7519 -73.9071 163.8862 47.9677 -149.0704 34.9059 87.1352 -88.8885 -29.6872 154.2891 -7.269 171.9681 118.2871 -62.4759 -126.0367 53.2003 -179.4195 -0.179 53.3943 -127.3652 -62.7996 116.4409 -17.9339 162.7605 104.9506 -74.3549 -138.8296 41.8648 170.9844 -9.2487 -12.7085 167.0584 -1.6247 177.6652 179.1745 -1.5355 175.6312 -5.3924 -8.2725 170.7039 -3.7312 177.3518 176.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331445 0.000000 4.833750 6.705423 0.000000 4.786354 5.103303 2.237772 0.000000 2.410010 3.593859 3.714913 2.864522 0.000000 3.597128 2.400217 4.531691 3.439224 1.540329 0.000000 2.792185 4.886171 2.372505 2.472147 1.544255 2.552191 0.000000 3.941073 3.227300 4.955004 4.458390 2.556319 1.539657 2.994267 0.000000 1.208829 4.131654 4.792548 4.255630 1.528567 2.538527 2.531146 3.145158 0.000000 3.578564 5.216995 2.849063 3.449588 2.564304 2.853938 1.504560 2.494043 3.375684 0.000000 4.129688 1.207485 5.938344 4.552903 2.534559 1.528368 3.908708 2.491924 2.935806 4.324414 0.000000 4.030856 4.609107 4.072234 4.251284 2.905318 2.513893 2.505526 1.496991 3.598625 1.334764 3.831054 0.000000 4.087853 5.392352 1.374023 1.207957 2.503962 3.306817 1.517863 4.013910 3.769842 2.459697 4.637493 3.497788 0.000000 2.364376 3.560045 6.167896 5.286197 2.558769 2.910064 3.887554 3.539860 1.496619 4.588006 2.480568 4.460542 5.024360 0.000000 3.560002 2.364858 6.607365 5.400735 2.901164 2.571494 4.376935 3.295203 2.481630 4.937225 1.498555 4.547795 5.346476 1.332889 0.000000 2.981792 3.678406 3.823564 2.452224 1.128920 2.169407 2.181690 3.509183 2.139356 3.461973 2.797125 3.920784 2.517268 2.914510 3.160683 0.000000 4.495905 2.566418 4.262876 2.891900 2.165733 1.124803 2.812397 2.175816 3.485711 3.085776 2.164398 2.852818 3.039666 3.928635 3.472885 2.430971 0.000000 2.290358 5.744686 2.584352 3.184003 2.183431 3.471929 1.135225 3.822362 2.540788 2.138341 4.669346 3.243475 2.157035 4.032751 4.821501 2.706874 3.888297 0.000000 3.647919 3.507451 5.699349 5.306018 2.937784 2.195651 3.533104 1.112294 2.954414 3.091029 2.661988 2.132854 4.782006 3.093967 2.969667 3.947791 3.102978 4.113798 0.000000 5.030376 3.110257 5.672848 5.041716 3.503450 2.176856 3.948955 1.111501 4.173132 3.317470 2.782012 2.151343 4.751225 4.348458 3.809731 4.319173 2.439458 4.861540 1.774197 0.000000 4.224962 6.288359 2.611546 3.887415 3.529866 3.932901 2.189177 3.499054 4.258109 1.092727 5.414993 2.129249 2.781149 5.560603 6.001028 4.329739 4.055311 2.470762 4.044064 4.222882 0.000000 4.919531 5.335644 4.757454 5.167096 3.993070 3.476952 3.503368 2.194865 4.582190 2.120536 4.674611 1.091321 4.393643 5.360764 5.396580 5.009566 3.731488 4.142959 2.642940 2.439801 2.489388 0.000000 2.592351 4.488459 6.960828 6.200525 3.515903 3.997284 4.718719 4.505376 2.191017 5.431815 3.495379 5.349363 5.893222 1.094469 2.135666 3.800727 5.021044 4.649375 3.900444 5.314830 6.331460 6.194576 0.000000 4.487304 2.594428 7.684872 6.380855 3.986200 3.530748 5.469803 4.143224 3.495533 5.985466 2.194655 5.490406 6.405164 2.135889 1.094127 4.152335 4.337595 5.902049 3.719253 4.468515 7.053848 6.258079 2.523906 0.000000 5.728924 7.232958 0.996301 2.365421 4.475730 5.213062 3.270676 5.736313 5.636959 3.754052 6.573490 4.902130 1.983651 6.963241 7.329286 4.403470 4.774103 3.520323 6.554922 6.360895 3.485744 5.543884 7.774158 8.384634 0.000000 0.9461876 0.4772343 0.4386861 -10.00942 -10.00441 -9.94488 -9.94419 -9.93789 -9.93467 -9.92943 -9.92043 -9.91393 -9.91323 -1.04684 -1.00756 -1.00089 -0.95851 -0.80741 -0.76783 -0.72246 -0.70635 -0.64616 -0.61785 -0.58747 -0.56597 -0.53547 -0.50490 -0.47903 -0.45939 -0.45194 -0.43711 -0.43343 -0.42479 -0.41779 -0.41242 -0.39776 -0.38893 -0.38503 -0.37777 -0.36408 -0.36201 -0.35060 -0.34399 -0.32708 -0.31344 -0.29706 -0.28830 -0.28511 -0.25757 -0.23147 -0.22304 -0.21567 -0.13329 -0.05841 -0.05381 -0.02334 0.01416 0.03028 0.08088 0.09664 0.09862 0.10580 0.10997 0.12449 0.12783 0.13547 0.13811 0.14762 0.15495 0.16287 0.16937 0.17391 0.19163 0.20627 0.20874 0.22866 0.24241 0.25077 0.25584 0.26093 0.27450 0.28034 0.29657 0.30313 0.31171 0.31906 0.33106 0.33553 0.35249 0.36264 0.36904 0.37416 0.37866 0.38793 0.39433 0.40792 0.41925 0.42855 0.44259 0.44636 0.45675 0.46530 0.47106 0.48620 0.51009 0.51289 0.52853 0.54542 0.54838 0.56595 0.57445 0.60828 0.62678 0.64264 0.65271 0.68017 0.69148 0.70223 0.71688 0.72358 0.76179 0.77681 0.77967 0.79056 0.81912 0.82948 0.84870 0.85801 0.87426 0.88069 0.90631 0.92310 0.95097 0.96643 0.99834 1.01049 1.04634 1.05193 1.07003 1.12134 1.13332 1.14861 1.18493 1.22660 1.23642 1.31806 1.34819 1.39320 1.49983 1.56662 1.66604 1.70016 1.70800 22.30239 22.41931 22.46447 22.51748 22.52521 22.61046 22.62314 22.65803 22.67422 22.69365 22.73068 41.45063 41.52144 41.53000 41.54366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85918 0.97725 0.83737 1.31514 1.10300 0.98292 0.39756 0.23956 0.30527 1.13246 0.85917 0.97825 0.83495 1.30179 1.13307 0.96472 0.37143 0.25666 0.30281 1.13230 0.85944 0.95003 0.87608 1.00572 1.25484 1.20796 0.21005 0.49586 0.42337 1.13245 0.85923 0.97446 0.82831 1.30167 1.03349 1.07736 0.44287 0.33141 0.21633 1.17426 0.81401 0.71457 0.65904 0.86304 0.86616 0.91963 0.06167 0.00666 0.20580 1.17427 0.81401 0.71884 0.63571 0.87542 0.88394 0.88509 0.10522 0.12979 0.04752 1.17422 0.81401 0.72040 0.66174 0.86111 0.93598 0.86977 0.04039 0.18057 -0.00706 1.17423 0.81417 0.72298 0.66287 0.89924 0.93001 0.85849 0.12572 0.22731 0.07589 1.17455 0.81376 0.79227 0.36210 0.92830 0.85017 0.71877 0.04130 0.09733 0.12254 1.17439 0.81408 0.75055 0.50406 0.93794 0.83041 0.84330 0.13115 0.10956 0.09632 1.17456 0.81375 0.79380 0.34750 0.91927 0.86219 0.71391 0.06221 0.07074 0.13617 1.17440 0.81412 0.75171 0.50283 0.87944 0.84040 0.88602 0.03679 0.16676 0.14768 1.17461 0.81388 0.80975 0.21558 0.83110 0.74711 0.87930 0.08832 0.16884 0.12075 1.17444 0.81391 0.76244 0.55583 0.91361 0.95561 0.73714 0.07305 0.07803 0.20098 1.17445 0.81391 0.76318 0.55950 0.95358 0.91919 0.72928 0.13926 -0.00344 0.20282 0.49685 0.20716 0.50287 0.19264 0.48886 0.21017 0.50845 0.25948 0.50897 0.24770 0.51408 0.23567 0.51710 0.25895 0.50986 0.23239 0.51007 0.23139 0.46991 0.14935 -0.5519 0.4097 1.4167 1.5746 -74.5833 -96.0525 -89.8260 7.8987 4.7153 -10.2717 12.2373 -9.2319 -3.0054 7.8987 4.7153 -10.2717 -45.0090 -11.7599 24.9434 -12.4218 25.0814 -8.0646 -7.4405 -0.6398 5.3624 -6.8065 -1719.9852 -907.0736 -679.9683 138.8888 126.9528 73.9915 -53.1597 -44.6332 -36.6068 -520.4469 -444.6311 -253.8732 -32.1229 14.7693 12.7762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.476191 0.000000 4.959708 6.814217 0.000000 4.759323 5.250390 2.318474 0.000000 2.465636 3.697473 3.771108 2.858078 0.000000 3.687176 2.451329 4.572931 3.509734 1.557067 0.000000 2.855049 4.984236 2.417476 2.487069 1.543886 2.584775 0.000000 4.059950 3.236965 4.984792 4.577181 2.578480 1.560494 3.040614 0.000000 1.265965 4.219471 4.880794 4.211169 1.533556 2.562125 2.553863 3.195091 0.000000 3.654311 5.298027 2.855205 3.564630 2.570851 2.896704 1.525739 2.534899 3.407659 0.000000 4.211948 1.265674 5.989990 4.593227 2.561014 1.528933 3.941024 2.508420 2.958004 4.365499 0.000000 4.117744 4.651715 4.084031 4.396322 2.910755 2.546013 2.537653 1.514411 3.628157 1.355779 3.859131 0.000000 4.130614 5.532398 1.397588 1.251372 2.529647 3.369915 1.528766 4.091930 3.791878 2.512640 4.696225 3.572877 0.000000 2.395485 3.641711 6.244115 5.237667 2.566271 2.927606 3.905342 3.586101 1.489633 4.618023 2.505887 4.487696 5.046302 0.000000 3.635720 2.398381 6.671318 5.369232 2.916067 2.575557 4.406491 3.344242 2.502928 4.987419 1.492395 4.594004 5.378972 1.369335 0.000000 3.004347 3.787255 3.880018 2.377866 1.112506 2.153626 2.157457 3.506624 2.118968 3.452520 2.802670 3.910315 2.516468 2.901186 3.140218 0.000000 4.569710 2.602146 4.300050 3.023325 2.176132 1.105082 2.844049 2.173379 3.492813 3.132926 2.143710 2.887142 3.124475 3.924943 3.445477 2.419773 0.000000 2.329405 5.820089 2.663004 3.131672 2.157846 3.478038 1.112488 3.849508 2.546334 2.138103 4.676879 3.254320 2.129647 4.030494 4.833093 2.666274 3.891056 0.000000 3.804992 3.477168 5.769646 5.412380 2.978607 2.211140 3.608029 1.110657 3.035712 3.153652 2.660497 2.155438 4.875169 3.160257 3.028774 3.961321 3.089331 4.182258 0.000000 5.147799 3.093797 5.651658 5.152342 3.512232 2.181493 3.970374 1.106142 4.220417 3.338805 2.803169 2.162888 4.802162 4.408256 3.871683 4.300772 2.411028 4.868121 1.770367 0.000000 4.302267 6.371156 2.643985 4.040975 3.552314 3.980441 2.232761 3.529585 4.300265 1.095262 5.459612 2.135029 2.860778 5.595272 6.055631 4.344445 4.115325 2.507830 4.096399 4.231471 0.000000 4.995004 5.397376 4.740050 5.335148 4.004907 3.531987 3.526836 2.236059 4.613707 2.120608 4.731564 1.098081 4.465273 5.400712 5.469860 5.007497 3.794237 4.140750 2.676738 2.500013 2.452640 0.000000 2.619995 4.553710 7.065414 6.150254 3.537441 4.017459 4.752655 4.549234 2.202556 5.470414 3.513036 5.377919 5.926738 1.096962 2.160373 3.809476 5.021395 4.672570 3.962983 5.372574 6.375969 6.229666 0.000000 4.548225 2.621154 7.749211 6.343963 4.003730 3.548397 5.502724 4.213044 3.509875 6.048857 2.205816 5.557192 6.438221 2.159495 1.097182 4.131373 4.322737 5.912855 3.793393 4.565260 7.119890 6.360348 2.528352 0.000000 5.810950 7.305594 0.995514 2.396028 4.491999 5.222860 3.286842 5.755295 5.679662 3.775538 6.584574 4.928008 1.967306 6.991324 7.341541 4.409254 4.785997 3.563089 6.608141 6.330696 3.556745 5.558139 7.829461 8.393901 0.000000 0.9132698 0.4653919 0.4294718 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5712 LenP2D= 20004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.812051936067 -724.908819226735 -0.096767290669 -725.013257790852 -0.104438564117 -724.393382761723 0.619875029129 -725.062938676203 -0.669555914480 -725.117994609328 -0.055055933125 -725.123070396956 -0.005075787629 -725.123220548453 -0.000150151497 -725.123259637461 -0.000039089008 -725.123262717712 -0.000003080251 -725.123284277848 -0.000021560136 -725.123284484611 -0.000000206763 -725.123284439136 0.000000045475 -725.123284652171 -0.000000213034 -725.123284662778 -0.000000010607 -725.123284663507 -0.000000000729 -725.123284663533 -0.000000000027 -725.123284663524 0.000000000009 -725.123284664 18 7.225964924485e+02 -3.681653193318e+03 1.240859051616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17153759e-01 1.61178760e-01 5.57361409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028633374 0.067553689 0.035684284 0.036462397 -0.067630999 -0.033351114 -0.025283014 0.007203975 0.015058939 0.025295176 -0.027638593 -0.058909060 -0.006605172 0.003015192 -0.004423586 -0.003011314 -0.009060099 -0.013391641 0.005300131 0.016385986 -0.008713655 0.008573143 -0.004934930 0.004177270 0.029695022 -0.059371554 -0.034126839 -0.017289402 0.009574427 0.000480711 -0.034109402 0.058976854 0.027526957 0.009352382 -0.012691125 0.011064491 -0.014867641 0.023807006 0.040713433 -0.013064855 0.031201307 0.009183831 0.014072516 -0.029175322 -0.007784760 0.000442905 -0.001987001 0.010133120 0.007584916 0.006123098 0.006101132 0.001901359 -0.013265967 -0.004775595 0.000699782 -0.000994689 -0.000463395 -0.000479575 0.003108240 -0.000946115 -0.001225828 -0.001783383 0.002831623 -0.004499574 -0.000068032 0.003986389 0.002297750 0.001099772 0.001131361 0.002597897 0.001124920 -0.001060263 0.004793774 -0.000572774 -0.000127517 0.067630999 0.022317255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.140263911709 -725.140309082251 -0.000045170542 -725.140309046294 0.000000035957 -725.140309318028 -0.000000271734 -725.140309570287 -0.000000252259 -725.140309596088 -0.000000025801 -725.140309597665 -0.000000001578 -725.140309597728 -0.000000000063 -725.140309597747 -0.000000000020 -725.140309597766 -0.000000000018 -725.140309598 10 7.217606168638e+02 -3.655160400809e+03 1.228116936168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825301 -18.783275 -18.782097 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13257 0.85910 0.98048 0.86560 1.31307 1.07632 0.96617 0.41925 0.25839 0.32219 1.13257 0.85909 0.98163 0.86354 1.28769 1.11802 0.94741 0.38797 0.27799 0.32487 1.13236 0.85937 0.95466 0.88836 1.00176 1.25722 1.18717 0.22288 0.49958 0.40694 1.13254 0.85915 0.97776 0.85190 1.28821 1.02339 1.06285 0.44791 0.35982 0.22486 1.17426 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0.23157 0.50800 0.23174 0.47159 0.14470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C H H H H H H H H H H -0.193141 -0.180773 -0.410305 -0.228382 -0.263845 -0.262861 -0.250115 -0.482520 0.115528 -0.183506 0.126638 -0.196838 0.160206 -0.260631 -0.245454 0.302324 0.302830 0.305496 0.232199 0.246962 0.243630 0.218008 0.260582 0.260260 0.383710 0.00000 -2.81966520e-01 1.00902932e-01 5.60577506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7167 0.2565 1.4248 1.6154 -74.6260 -97.4463 -90.3046 8.9657 4.4500 -9.5122 12.8330 -9.9873 -2.8456 8.9657 4.4500 -9.5122 -44.6601 -15.1903 28.8339 -16.1929 28.5740 -9.8646 -6.8780 -4.2272 4.4520 -8.6014 -1766.6525 -957.1730 -706.8861 162.7777 130.2455 87.5230 -47.4798 -51.7157 -25.2120 -534.9059 -449.2382 -261.3183 -25.4991 17.3085 19.6460 0 -725.1403096 3.277E-9 2.238E-5 9.540987,-7.4253368,-2.1156502,6.6657638,3.3084603,-7.072067 C01[X(C11H10O4)] -0.2819665 0.1009029 0.5605775 @ -0.000016976 0.000004313 0.000015269 -0.000013532 0.000018714 -0.000021896 0.000006810 0.000004096 -0.000008272 -0.000034988 0.000036510 0.000060342 -0.000020622 0.000064390 0.000004796 0.000045995 -0.000058083 0.000006222 -0.000033559 -0.000012654 -0.000027067 -0.000024202 -0.000002515 -0.000002238 0.000070266 -0.000042233 -0.000017212 0.000015521 -0.000020105 0.000011289 -0.000003258 0.000032853 0.000008362 0.000002291 0.000010593 -0.000008907 0.000033496 -0.000028538 0.000005856 -0.000033565 0.000025335 0.000016233 -0.000011907 -0.000015317 -0.000019468 -0.000010482 -0.000004564 -0.000002101 -0.000007474 0.000003585 -0.000008134 0.000012990 0.000012391 0.000021039 0.000005746 -0.000000122 -0.000015817 0.000012225 -0.000005964 -0.000010094 0.000001400 -0.000008714 -0.000004077 0.000008124 -0.000023279 -0.000013481 0.000000225 -0.000005458 0.000001240 -0.000004693 0.000007102 -0.000009393 0.000000168 0.000007663 0.000017508 196.11529999999993 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000243544 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12438.inp" -scrdir="/scratch/" chk=000243544-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000075 0.061550 0.013303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.148380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.1425163705 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.476191 0.000000 4.959708 6.814218 0.000000 4.759323 5.250391 2.318474 0.000000 2.465636 3.697473 3.771109 2.858078 0.000000 3.687176 2.451330 4.572930 3.509734 1.557067 0.000000 2.855050 4.984237 2.417476 2.487069 1.543887 2.584775 0.000000 4.059950 3.236965 4.984792 4.577181 2.578479 1.560494 3.040614 0.000000 1.265965 4.219471 4.880795 4.211169 1.533557 2.562125 2.553864 3.195092 0.000000 3.654312 5.298028 2.855205 3.564630 2.570851 2.896704 1.525738 2.534899 3.407659 0.000000 4.211948 1.265674 5.989990 4.593228 2.561014 1.528933 3.941025 2.508421 2.958004 4.365499 0.000000 4.117745 4.651716 4.084031 4.396322 2.910755 2.546013 2.537652 1.514411 3.628158 1.355779 3.859132 0.000000 4.130614 5.532399 1.397588 1.251372 2.529647 3.369914 1.528766 4.091930 3.791878 2.512639 4.696225 3.572877 0.000000 2.395484 3.641711 6.244115 5.237668 2.566271 2.927606 3.905342 3.586100 1.489632 4.618023 2.505888 4.487696 5.046302 0.000000 3.635719 2.398382 6.671318 5.369233 2.916067 2.575557 4.406491 3.344242 2.502927 4.987419 1.492395 4.594004 5.378972 1.369335 0.000000 3.004347 3.787256 3.880018 2.377866 1.112507 2.153626 2.157458 3.506624 2.118968 3.452520 2.802670 3.910315 2.516468 2.901186 3.140218 0.000000 4.569711 2.602147 4.300050 3.023326 2.176133 1.105083 2.844049 2.173380 3.492814 3.132926 2.143711 2.887143 3.124475 3.924943 3.445478 2.419774 0.000000 2.329406 5.820090 2.663004 3.131672 2.157846 3.478038 1.112488 3.849508 2.546335 2.138103 4.676880 3.254320 2.129647 4.030494 4.833093 2.666274 3.891057 0.000000 3.804992 3.477168 5.769646 5.412380 2.978606 2.211140 3.608028 1.110657 3.035713 3.153652 2.660497 2.155438 4.875168 3.160256 3.028774 3.961322 3.089332 4.182258 0.000000 5.147798 3.093797 5.651658 5.152342 3.512232 2.181494 3.970374 1.106142 4.220417 3.338804 2.803169 2.162888 4.802162 4.408255 3.871683 4.300773 2.411029 4.868120 1.770366 0.000000 4.302267 6.371157 2.643985 4.040975 3.552314 3.980441 2.232760 3.529585 4.300266 1.095262 5.459612 2.135029 2.860777 5.595272 6.055631 4.344446 4.115325 2.507829 4.096399 4.231470 0.000000 4.995004 5.397376 4.740050 5.335148 4.004907 3.531987 3.526835 2.236059 4.613708 2.120608 4.731564 1.098080 4.465272 5.400712 5.469860 5.007497 3.794237 4.140750 2.676738 2.500013 2.452640 0.000000 2.619995 4.553710 7.065415 6.150254 3.537441 4.017458 4.752656 4.549234 2.202556 5.470415 3.513036 5.377919 5.926739 1.096962 2.160372 3.809477 5.021395 4.672571 3.962983 5.372573 6.375969 6.229666 0.000000 4.548225 2.621154 7.749211 6.343963 4.003729 3.548397 5.502723 4.213044 3.509874 6.048857 2.205816 5.557192 6.438221 2.159495 1.097182 4.131374 4.322738 5.912855 3.793393 4.565260 7.119890 6.360348 2.528351 0.000000 5.810950 7.305595 0.995513 2.396028 4.491999 5.222860 3.286842 5.755295 5.679662 3.775538 6.584574 4.928007 1.967306 6.991323 7.341541 4.409254 4.785997 3.563089 6.608141 6.330696 3.556745 5.558138 7.829461 8.393901 0.000000 C11H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,8,10,15,14,6,7,11,9,5,13,2,1,3,4/CRV:1.3,3.3,4.3,5.3,8.3,9.3,11.3,12.1,13.1,15.1/rA:25O1O1OO1CCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s9;s11s14;s5;s6;s7;s8;s8;s10;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9132698 0.4653919 0.4294718 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5712 LenP2D= 20004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.828975656041 -724.914124589978 -0.085148933937 -725.000829452715 -0.086704862736 -724.431479399457 0.569350053258 -725.095855344024 -0.664375944567 -725.130806057985 -0.034950713962 -725.140137424201 -0.009331366216 -725.140304223356 -0.000166799155 -725.140357834964 -0.000053611608 -725.140365657173 -0.000007822209 -725.140307205537 0.000058451635 -725.140307211902 -0.000000006365 -725.140307420720 -0.000000208818 -725.140307547167 -0.000000126447 -725.140307582875 -0.000000035708 -725.140307584607 -0.000000001733 -725.140307584667 -0.000000000059 -725.140307584714 -0.000000000048 -725.140307584711 0.000000000003 -725.140307585 19 7.217606008505e+02 -3.655160323590e+03 1.228116898785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.45D+02 9.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 6.11D+01 2.56D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 3.98D-01 5.70D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 3.07D-04 1.89D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 6.44D-08 2.67D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 5.20D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.46D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.775 -13.598 120.466 -5.459 4.877 99.547 250.477 -81.713 291.261 -24.366 42.732 188.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.300S 2018-01-20T17:51:08.000+01:00 -18.82530 -18.78328 -18.78209 -18.77684 -10.05309 -10.01368 -10.00959 -9.95413 -9.95359 -9.94307 -9.93980 -9.93656 -9.92491 -9.91943 -9.91891 -1.03279 -0.97511 -0.96915 -0.95239 -0.80427 -0.76470 -0.72187 -0.70426 -0.65117 -0.62034 -0.58897 -0.56550 -0.53738 -0.50423 -0.47531 -0.46001 -0.45242 -0.43947 -0.43532 -0.42099 -0.41622 -0.40981 -0.39475 -0.38291 -0.38020 -0.37521 -0.36147 -0.35745 -0.34877 -0.34645 -0.32738 -0.31473 -0.29610 -0.29074 -0.28030 -0.25897 -0.23203 -0.22383 -0.21965 -0.14667 -0.06999 -0.06587 -0.03184 0.00410 0.02563 0.08077 0.09163 0.09577 0.10048 0.10750 0.11980 0.12673 0.13017 0.13653 0.14389 0.14731 0.15562 0.15765 0.16952 0.18584 0.20181 0.20530 0.22586 0.23537 0.24188 0.24432 0.25678 0.27596 0.27870 0.28987 0.29886 0.30153 0.31336 0.32257 0.33250 0.34606 0.35143 0.35920 0.37115 0.37378 0.37711 0.38621 0.40040 0.40866 0.42293 0.43129 0.43648 0.45103 0.45504 0.45764 0.47030 0.48646 0.48873 0.50457 0.51876 0.52917 0.55193 0.56867 0.58876 0.60698 0.62451 0.62732 0.67260 0.68010 0.69749 0.72282 0.72645 0.75351 0.76458 0.77939 0.78765 0.79987 0.81487 0.84771 0.85306 0.86386 0.86957 0.89695 0.91069 0.94135 0.96236 0.99027 1.00312 1.03541 1.05639 1.06937 1.11750 1.12740 1.13597 1.17980 1.21460 1.23329 1.30879 1.34615 1.38765 1.49645 1.58327 1.66629 1.69538 1.70423 22.29333 22.40531 22.45162 22.50178 22.51977 22.60331 22.61779 22.64910 22.66859 22.67988 22.71126 41.44343 41.51719 41.52198 41.54181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C H H H H H H H H H H -0.193073 -0.180790 -0.410254 -0.228345 -0.263869 -0.262625 -0.250098 -0.482682 0.115336 -0.183663 0.126684 -0.196678 0.160102 -0.260637 -0.245461 0.302332 0.302803 0.305529 0.232218 0.246967 0.243671 0.217964 0.260598 0.260259 0.383709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.193073 -0.180790 -0.026545 -0.228345 0.038463 0.040178 0.055430 -0.003496 0.115336 0.060008 0.126684 0.021287 0.160102 -0.000040 0.014798 0.00000 -2.62245005e-01 1.36595393e-01 5.62456995e-01 1.42775134e+02 -1.35975944e+01 1.20466181e+02 -5.45927136e+00 4.87685162e+00 9.95473337e+01 -13.0601 -0.0010 -0.0007 -0.0006 5.3102 16.3182 31.9935 52.4024 72.6121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9084 52.3297 72.6078 94.3368 120.0379 172.0997 202.9062 263.6757 272.6685 295.5398 381.6330 409.6860 418.9573 450.5404 499.7236 505.5479 543.2993 578.3425 598.6490 604.5776 666.5552 698.5753 703.5353 743.1146 754.0076 804.8774 858.3004 873.7929 915.6001 930.3324 952.8221 974.3068 978.0218 1010.8527 1015.3844 1057.6137 1085.0008 1091.9571 1138.1983 1163.9869 1197.5025 1208.6442 1226.5538 1244.9142 1255.2963 1274.1029 1287.7514 1304.0850 1318.3702 1335.2777 1349.1892 1362.3399 1368.8760 1460.3303 1575.0338 1590.8790 1612.1037 1648.9172 1680.5274 2951.1375 2954.3779 2962.7563 3027.4201 3044.4340 3115.7071 3129.9461 3155.0566 3158.7612 3517.9162 10.0770 6.5713 7.0012 4.2925 6.7452 3.6513 4.5737 4.4013 5.3068 6.7739 6.1276 5.2523 3.1018 6.5259 4.1112 4.9866 3.3337 3.0386 1.9403 3.5081 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